Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in di...Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in directing R&D and industrial production.In this special issue,we focus on molecular simulations in material sciences.Molecular simulation employs computational models from microscopic to mesoscopic levels,which is reflected in this special issue.For example,Liu et al.1 reported modulation of catalytic activity for CO2 hydrogenation using quantum density functional theory(DFT).Yin et al.2 parameterized a semiempirical density functional tight-binding(DFTB)model to study deposition of carbon on copper surface.At the atomic level,Ren et al.展开更多
Density functional theory was employed to study the hydrothermal stability of P-modified ZSM-5 zeolites using cluster models. The calculations of hydrolysis energies indicated that the introduction of phos-phorus incr...Density functional theory was employed to study the hydrothermal stability of P-modified ZSM-5 zeolites using cluster models. The calculations of hydrolysis energies indicated that the introduction of phos-phorus increases the hydrothermal stability of ZSM-5 zeolites. The initial paths of dealumination were studied with explicit water molecules. It was found that the framework Al-O coordination bond can be replaced by coodination bonds between water molecules and the aluminium. One to three water molecules can form coordination bonds with framework Al and release energies. The P-modification restrain the dealumination. The calculated 27Al NMR chemical shifts for the obtained structures are consistent with the experimental measurements.展开更多
文摘Molecular simulation finds application in a wide range of research fields based on life and materials sciences.It helps comprehend and predict the chemical and physical properties of substances;thus,it is useful in directing R&D and industrial production.In this special issue,we focus on molecular simulations in material sciences.Molecular simulation employs computational models from microscopic to mesoscopic levels,which is reflected in this special issue.For example,Liu et al.1 reported modulation of catalytic activity for CO2 hydrogenation using quantum density functional theory(DFT).Yin et al.2 parameterized a semiempirical density functional tight-binding(DFTB)model to study deposition of carbon on copper surface.At the atomic level,Ren et al.
基金Supported by the State Key Development Program of Basic Research of China (Grant No. 2003CB615804)
文摘Density functional theory was employed to study the hydrothermal stability of P-modified ZSM-5 zeolites using cluster models. The calculations of hydrolysis energies indicated that the introduction of phos-phorus increases the hydrothermal stability of ZSM-5 zeolites. The initial paths of dealumination were studied with explicit water molecules. It was found that the framework Al-O coordination bond can be replaced by coodination bonds between water molecules and the aluminium. One to three water molecules can form coordination bonds with framework Al and release energies. The P-modification restrain the dealumination. The calculated 27Al NMR chemical shifts for the obtained structures are consistent with the experimental measurements.
